Based on the symmetry properties of the graphene lattice, we derive the effective Hamiltonian of graphene under spatially nonuniform acoustic and optical strains. Comparison with the published results of the first-principles calculations allows us to determine the values of some Hamiltonian parameters, and suggests the validity of the derived Hamiltonian for acoustical strain up to 10%. The results are generalized for the case of graphene with broken plane reflection symmetry, which corresponds, for example, to the case of graphene placed on a substrate. Here, essential modifications to the Hamiltonian give rise, in particular, to the gap opening in the spectrum in the presence of the out-of-plane component of optical strain, which is shown to be due to the lifting of the sublattice symmetry. The developed effective Hamiltonian can be used as a convenient tool for analysis of a variety of strain-related effects, including electron-phonon interaction or pseudo-magnetic fields induced by the nonuniform strain.
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http://dx.doi.org/10.1088/0953-8984/24/20/205302 | DOI Listing |
J Chem Theory Comput
January 2025
Donostia International Physics Center (DIPC), 20018 Donostia, Euskadi, Spain.
We introduce a computational methodology for evaluating and analyzing spin-vibration couplings in molecular systems, enabling insights into the interplay between electronic spins and molecular vibrations. By mapping ab initio electronic structure calculations onto molecular spin Hamiltonians, our approach captures those vibrational interactions potentially driving spin relaxation process. Spin-vibration couplings, derived from Holstein and Peierls terms, highlight the pivotal role of vibrational mode symmetry in spin decoherence and efficient energy dissipation.
View Article and Find Full Text PDFJ Phys Chem A
January 2025
Department of Chemistry, University of Louisville, Louisville, Kentucky 40292, United States.
Triplet-triplet energy transfer (TEnT) is of particular interest in various photochemical, photobiological, and energy science processes. It involves the exchange of spin and energy of electrons between two molecular fragments. Here, quasi-diabatic self-consistent field solutions were used to obtain the diabatic states involved in TEnT.
View Article and Find Full Text PDFHeliyon
July 2024
Department of Mathematics, Bangabandhu Sheikh Mujibur Rahman Science and Technology University, Gopalganj 8100, Bangladesh.
Qualitative analysis in mathematical modeling has become an important research area within the broad domain of nonlinear sciences. In the realm of qualitative analysis, the bifurcation method is one of the significant approaches for studying the structure of orbits in nonlinear dynamical systems. To apply the bifurcation method to the (2 + 1)-dimensional double-chain Deoxyribonucleic Acid system with beta derivative, the bifurcations of phase portraits and chaotic behaviors, combined with sensitivity and multi-stability analysis of this system, are examined.
View Article and Find Full Text PDFInorg Chem
January 2025
Physikalisches Institut, Universität Freiburg, D-79104 Freiburg, Germany.
Understanding the ligand field interactions in lanthanide-containing magnetic molecular complexes is of paramount importance for understanding their magnetic properties, and simple models for rationalizing their effects are much desired. In this work, the equivalence between electrostatic models, which derive their results from calculating the electrostatic interaction energy of the charge density of the 4f electrons in an electrostatic potential representing the ligands, and the common quantum mechanical effective spin Hamiltonian in the space of the ground multiplet is formulated in detail. This enables the construction of an electrostatic potential for any given ligand field Hamiltonian and discusses the effects of the ligand field interactions in terms of an interaction of a generalized 4f charge density with the electrostatic potential.
View Article and Find Full Text PDFSci Rep
January 2025
Faculty of Physics, Semnan University, P.O.Box 35195-363, Semnan, Iran.
We derive the compact closed forms of local quantum uncertainty (LQU) and local quantum Fisher information (LQFI) for hybrid qubit-qutrit axially symmetric (AS) states. This allows us to study the quantum correlations in detail and present some essentially novel results for spin-(1/2, 1) systems, the Hamiltonian of which contains ten independent types of physically important parameters. As an application of the derived formulas, we study the behavior of these two quantum correlation measures at thermal equilibrium.
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